[Dock-fans] Combining grid scor with dock3.5 scoe

Francesco Pietra chiendarret at gmail.com
Mon May 11 11:21:48 PDT 2009


Hi:

The dock6.2 manual seems to imply that "grid-score" can be combined
with "dock3.5-score", the latter in its various vdw, electrostatic,
desolvation....

If correct, are two prefixes to be indicated (without path but on
different blines of dock.in), "grid" and "chem52"?

If correct, which one primary? Or that depends on the operator's
chemical feeling?

If correct, to which extent are grid-score and dock3.5-score-vdw a
duplication if the same parameters are used for getting both?

Finally, is the choice of parameters free, I mean outside those used
in dock6/install/test/chemgrid-generation, for example?

thanks
francesco pietra


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